Secondary metabolite: Pardinol G Summary Molecular formula: C46H69NO12
SMILES: COC(=O)[C@H]([C@H](c1ccccc1)O)NC(=O)C[C@](CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C([C@H]1O)(C)C)[C@]1([C@@]([C@H](C3)O)(C)[C@H](CC1)[C@H]1CC[C@@H](O[C@H]1O)C(O)(C)C)C)(O)C InChI: InChI=1S/C46H69NO12/c1-41(2)31-17-16-28-29(21-32(48)46(8)27(19-20-45(28,46)7)26-15-18-33(42(3,4)55)59-39(26)53)44(31,6)22-30(38(41)52)58-35(50)24-43(5,56)23-34(49)47-36(40(54)57-9)37(51)25-13-11-10-12-14-25/h10-14,26-27,30-33,36-39,48,51-53,55-56H,15-24H2,1-9H3,(H,47,49)/t26-,27-,30-,31+,32+,33-,36+,37+,38+,39-,43-,44-,45+,46+/m1/s1 InChIKey: ZRYFALPBUPDYAR-WKNKVYJASA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: pardinol g, saponaceol b
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 828.05 Log P RDKit 4.4 Topological polar surface area (Å2 ) RDKit 212.31 Number of hydrogen bond acceptors RDKit 12 Number of hydrogen bond donors RDKit 7 Number of carbon atoms RDKit 46 Number of heavy atoms RDKit 59 Number of heteroatoms RDKit 13 Number of nitrogen atoms RDKit 1 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 14 Stereochemical complexity RDKit 0.3 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 11 Number of sp3 hybridized carbon atoms RDKit 35 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.76 Shape complexity RDKit 0.76 Number of rotatable bonds SwissADME 14 Number of aliphatic carbocycles RDKit 4 Number of aliphatic heterocycles RDKit 1 Number of aliphatic rings RDKit 5 Number of aromatic carbocycles RDKit 1 Number of aromatic heterocycles RDKit 0 Number of aromatic rings RDKit 1 Total number of rings RDKit 6 Number of saturated carbocycles RDKit 2 Number of saturated heterocycles RDKit 1 Number of saturated rings RDKit 3 Number of Smallest Set of Smallest Rings (SSSR) RDKit 6
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